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Title: Materials Data on Li6MgBr8 by Materials Project

Abstract

Li6MgBr8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with eight equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–Br bond lengths are 2.77 Å. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share edges with twelve equivalent LiBr6 octahedra. All Mg–Br bond lengths are 2.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six equivalent Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent BrLi6 octahedra and edges with twelve equivalent BrLi4Mg square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent Li1+ and one Mg2+ atom to form BrLi4Mg square pyramids that share corners with nine equivalent BrLi4Mg square pyramids, edges with four equivalent BrLi6 octahedra, and edges with four equivalent BrLi4Mg square pyramids.

Publication Date:
Other Number(s):
mp-29008
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li6MgBr8; Br-Li-Mg
OSTI Identifier:
1203058
DOI:
https://doi.org/10.17188/1203058

Citation Formats

The Materials Project. Materials Data on Li6MgBr8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203058.
The Materials Project. Materials Data on Li6MgBr8 by Materials Project. United States. doi:https://doi.org/10.17188/1203058
The Materials Project. 2020. "Materials Data on Li6MgBr8 by Materials Project". United States. doi:https://doi.org/10.17188/1203058. https://www.osti.gov/servlets/purl/1203058. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203058,
title = {Materials Data on Li6MgBr8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6MgBr8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with eight equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–Br bond lengths are 2.77 Å. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share edges with twelve equivalent LiBr6 octahedra. All Mg–Br bond lengths are 2.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six equivalent Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent BrLi6 octahedra and edges with twelve equivalent BrLi4Mg square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent Li1+ and one Mg2+ atom to form BrLi4Mg square pyramids that share corners with nine equivalent BrLi4Mg square pyramids, edges with four equivalent BrLi6 octahedra, and edges with four equivalent BrLi4Mg square pyramids.},
doi = {10.17188/1203058},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}